2QX
概要
| 表記: | methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate |
| 組成式: | C44 H54 F N5 O4 |
| 電荷: | 0 |
| 化学式量: | 735.929 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate |
| OpenEye OEToolkits | 1.9.2 | methyl N-[(2S)-2-[5-[5-[4-[[(2S)-2-[(3S)-3-azanyl-2-oxidanylidene-piperidin-1-yl]-2-cyclohexyl-ethanoyl]amino]phenyl]pentyl]-2-fluoranyl-phenyl]-3-quinolin-3-yl-propyl]carbamate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(OC)NCC(c1c(F)ccc(c1)CCCCCc2ccc(cc2)NC(=O)C(N3C(=O)C(N)CCC3)C4CCCCC4)Cc5cc6ccccc6nc5 |
| InChI | InChI | 1.03 | InChI=1S/C44H54FN5O4/c1-54-44(53)48-29-35(26-32-25-34-15-8-9-17-40(34)47-28-32)37-27-31(20-23-38(37)45)12-5-2-4-11-30-18-21-36(22-19-30)49-42(51)41(33-13-6-3-7-14-33)50-24-10-16-39(46)43(50)52/h8-9,15,17-23,25,27-28,33,35,39,41H,2-7,10-14,16,24,26,29,46H2,1H3,(H,48,53)(H,49,51)/t35-,39+,41+/m1/s1 |
| InChIKey | InChI | 1.03 | SDVPSGCYRLUZSS-WXSHXSFMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(CCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CCC[C@H](N)C6=O)cc4)ccc3F |
| SMILES | CACTVS | 3.385 | COC(=O)NC[CH](Cc1cnc2ccccc2c1)c3cc(CCCCCc4ccc(NC(=O)[CH](C5CCCCC5)N6CCC[CH](N)C6=O)cc4)ccc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCCCc4ccc(cc4)NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | COC(=O)NCC(Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6=O)N |
